[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

C22H20ClN9S — CID 170430525

About [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430525) has the molecular formula C22H20ClN9S and a molecular weight of 477.99 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

• Compound Name: [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• PubChem CID: 170430525
• Molecular Formula: C22H20ClN9S
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.13
• IUPAC Name: [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• SMILES: Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5nccs5)cnc34)ccc2n1
• InChI: InChI=1S/C22H20ClN9S/c1-31-7-12-15(30-31)3-2-11(17(12)23)18-19-20(29-28-18)27-16(6-26-19)32-8-13-14(9-32)22(13,10-24)21-25-4-5-33-21/h2-7,13-14H,8-10,24H2,1H3,(H,27,28,29)/t13-,14+,22?
• InChIKey: TXOKYWOCCYLWCA-BVNGCHBVSA-N
• XLogP: 2.98
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430525) is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

What is the SMILES notation for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The canonical SMILES for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5nccs5)cnc34)ccc2n1.

What is the InChIKey of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The InChIKey is TXOKYWOCCYLWCA-BVNGCHBVSA-N. The full InChI is InChI=1S/C22H20ClN9S/c1-31-7-12-15(30-31)3-2-11(17(12)23)18-19-20(29-28-18)27-16(6-26-19)32-8-13-14(9-32)22(13,10-24)21-25-4-5-33-21/h2-7,13-14H,8-10,24H2,1H3,(H,27,28,29)/t13-,14+,22?.

What are the key properties of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 477.99 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).